[Wien] Chalcopyrite structure
J. Rufinus
rufinus at cs.widener.edu
Wed Apr 4 11:02:28 CEST 2007
Hi all,
I was trying to set up the chalcopyrite structure of CdGeP,
with 8 atoms in the primitive cell (2 Cd atoms, 2 Ge atoms
and 4 P atoms.) The space group 122 was used. I generated
the structure with 3 inequivalent atoms (Cd, Ge, and P.)
After putting all the positions of the 3 atoms, Wien gives me
12 (2 Cd, 2 Ge and 8 P) instead of only 8 atoms. Is this correct?
Please help. Thanks in advance.
jeff
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